3-{5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl}-N-[3-(pyridin-3-yl)propyl]propanamide

• ChemBase ID: 734601
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: n1nc(oc1Cc1cc(ccc1)C)CCC(=O)NCCCc1cnccc1
• Canonical SMILES: O=C(CCc1nnc(o1)Cc1cccc(c1)C)NCCCc1cccnc1
• InChI: InChI=1S/C21H24N4O2/c1-16-5-2-6-18(13-16)14-21-25-24-20(27-21)10-9-19(26)23-12-4-8-17-7-3-11-22-15-17/h2-3,5-7,11,13,15H,4,8-10,12,14H2,1H3,(H,23,26)
• InChIKey: UBENVFCACHXIIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl}-N-[3-(pyridin-3-yl)propyl]propanamide
• IUPAC Traditional name: 3-{5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl}-N-[3-(pyridin-3-yl)propyl]propanamide
• Synonyms: 3-[5-(3-methylbenzyl)-1,3,4-oxadiazol-2-yl]-N-[3-(3-pyridinyl)propyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.960694
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9377472
• LogD (pH = 7.4): 2.0288718
• Log P: 2.0302029
• Molar Refractivity: 105.052 cm^3
• Polarizability: 39.50522 Å^3
• Polar Surface Area: 80.91 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.64
• LOG S: -5.3
• Polar Surface Area: 80.91 Å^2
• Rotatable Bonds: 9